REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFELPSLPYA IDALEPHISK ETLEFHHGKH HNTYVVKLNG LIPGTKFENK DATA SEQUENCE SLEEIVCSSD GGVFNNAAQI WNHTFYWNSL SPNGGGAPTG AVADAINAKW DATA SEQUENCE GSFDAFKEAL NDKAVNNFGS SWTWLVKLAD GSLDIVNTSN AATPLTDDGV DATA SEQUENCE TPILTVDLWE HAYYIDYRNV RPDYLKGFWS LVNWEFANAN FA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.408 177.584 -0.293 0.000 1.274 1 A CA 0.000 51.896 52.037 -0.235 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 F N 1.254 121.225 119.950 0.035 0.000 2.382 2 F HA 0.539 5.064 4.527 -0.004 0.000 0.331 2 F C 1.057 176.865 175.800 0.014 0.000 1.121 2 F CA 0.384 58.405 58.000 0.035 0.000 1.183 2 F CB 0.930 39.961 39.000 0.051 0.000 1.207 2 F HN 0.440 nan 8.300 nan 0.000 0.555 3 E N 1.610 121.942 120.200 0.220 0.000 2.299 3 E HA 0.293 4.639 4.350 -0.007 0.000 0.265 3 E C -0.985 175.646 176.600 0.051 0.000 0.911 3 E CA -0.940 55.516 56.400 0.093 0.000 0.789 3 E CB 2.766 32.500 29.700 0.056 0.000 1.246 3 E HN 0.462 nan 8.360 nan 0.000 0.427 4 L N 4.153 125.356 121.223 -0.034 0.000 2.315 4 L HA 0.215 4.551 4.340 -0.007 0.000 0.283 4 L C -1.956 174.873 176.870 -0.068 0.000 1.089 4 L CA -1.350 53.403 54.840 -0.145 0.000 0.833 4 L CB 0.553 42.477 42.059 -0.225 0.000 1.170 4 L HN 0.181 nan 8.230 nan 0.000 0.442 5 P HA 0.044 nan 4.420 nan 0.000 0.268 5 P C -0.537 176.791 177.300 0.047 0.000 1.208 5 P CA -0.193 62.925 63.100 0.031 0.000 0.777 5 P CB 0.549 32.301 31.700 0.087 0.000 0.875 6 S N 1.095 116.777 115.700 -0.030 0.000 2.592 6 S HA 0.203 4.668 4.470 -0.007 0.000 0.271 6 S C 0.382 174.802 174.600 -0.299 0.000 1.326 6 S CA -0.559 57.578 58.200 -0.105 0.000 1.024 6 S CB 0.161 63.292 63.200 -0.115 0.000 0.921 6 S HN 0.303 nan 8.310 nan 0.000 0.527 7 L N 3.155 124.029 121.223 -0.581 0.000 2.461 7 L HA 0.249 4.585 4.340 -0.007 0.000 0.272 7 L C -1.630 174.800 176.870 -0.732 0.000 1.197 7 L CA -1.468 52.837 54.840 -0.892 0.000 0.836 7 L CB -0.196 41.223 42.059 -1.067 0.000 1.105 7 L HN 0.449 nan 8.230 nan 0.000 0.477 8 P HA 0.063 nan 4.420 nan 0.000 0.253 8 P C -1.738 175.188 177.300 -0.624 0.000 1.281 8 P CA 0.555 63.221 63.100 -0.723 0.000 0.792 8 P CB -0.078 31.256 31.700 -0.609 0.000 1.193 9 Y N -4.357 115.829 120.300 -0.190 0.000 2.750 9 Y HA 0.674 5.219 4.550 -0.008 0.000 0.335 9 Y C -0.368 175.433 175.900 -0.164 0.000 1.252 9 Y CA -3.064 54.945 58.100 -0.151 0.000 1.064 9 Y CB -0.076 38.306 38.460 -0.130 0.000 1.321 9 Y HN -0.223 nan 8.280 nan 0.000 0.451 10 A N 0.895 123.779 122.820 0.107 0.000 2.507 10 A HA 0.363 4.679 4.320 -0.007 0.000 0.235 10 A C 0.835 178.443 177.584 0.039 0.000 1.070 10 A CA 0.348 52.401 52.037 0.027 0.000 0.768 10 A CB -0.383 18.623 19.000 0.010 0.000 1.011 10 A HN 0.890 nan 8.150 nan 0.000 0.502 11 I N -0.250 120.311 120.570 -0.015 0.000 2.756 11 I HA -0.070 4.095 4.170 -0.007 0.000 0.262 11 I C 0.963 177.076 176.117 -0.007 0.000 1.225 11 I CA 1.527 62.815 61.300 -0.021 0.000 1.472 11 I CB -0.835 37.148 38.000 -0.029 0.000 1.094 11 I HN 0.577 nan 8.210 nan 0.000 0.454 12 D N 0.769 121.161 120.400 -0.013 0.000 2.398 12 D HA 0.251 4.887 4.640 -0.007 0.000 0.210 12 D C 1.846 178.117 176.300 -0.047 0.000 1.094 12 D CA 0.575 54.561 54.000 -0.024 0.000 0.839 12 D CB -0.267 40.520 40.800 -0.022 0.000 0.963 12 D HN 0.284 nan 8.370 nan 0.000 0.506 13 A N 0.665 123.453 122.820 -0.053 0.000 2.131 13 A HA -0.016 4.299 4.320 -0.007 0.000 0.220 13 A C 1.861 179.344 177.584 -0.168 0.000 1.158 13 A CA 0.752 52.730 52.037 -0.097 0.000 0.665 13 A CB -0.592 18.361 19.000 -0.079 0.000 0.795 13 A HN 0.368 nan 8.150 nan 0.000 0.460 14 L N -0.182 120.935 121.223 -0.176 0.000 2.700 14 L HA 0.168 4.503 4.340 -0.007 0.000 0.234 14 L C -0.056 176.766 176.870 -0.080 0.000 1.156 14 L CA -0.437 54.313 54.840 -0.150 0.000 0.946 14 L CB -0.131 41.828 42.059 -0.167 0.000 1.216 14 L HN 0.211 nan 8.230 nan 0.000 0.493 15 E N 2.136 122.274 120.200 -0.103 0.000 2.390 15 E HA 0.101 4.447 4.350 -0.007 0.000 0.261 15 E C -1.472 174.960 176.600 -0.279 0.000 1.076 15 E CA -1.247 55.069 56.400 -0.139 0.000 0.905 15 E CB 0.969 30.613 29.700 -0.093 0.000 0.984 15 E HN -0.000 nan 8.360 nan 0.000 0.427 16 P HA 0.025 nan 4.420 nan 0.000 0.255 16 P C 0.609 177.772 177.300 -0.228 0.000 1.248 16 P CA 0.504 63.433 63.100 -0.285 0.000 0.807 16 P CB 0.299 31.867 31.700 -0.220 0.000 1.150 17 H N 0.524 119.650 119.070 0.093 0.000 2.326 17 H HA 0.121 4.672 4.556 -0.008 0.000 0.301 17 H C 1.128 176.617 175.328 0.268 0.000 1.081 17 H CA 0.874 57.032 56.048 0.184 0.000 1.334 17 H CB -0.052 29.766 29.762 0.094 0.000 1.385 17 H HN 0.205 nan 8.280 nan 0.000 0.504 18 I N 1.393 122.115 120.570 0.254 0.000 2.533 18 I HA 0.106 4.271 4.170 -0.007 0.000 0.290 18 I C 0.109 176.306 176.117 0.134 0.000 1.056 18 I CA -0.741 60.722 61.300 0.271 0.000 1.057 18 I CB 2.189 40.393 38.000 0.341 0.000 1.240 18 I HN 0.077 nan 8.210 nan 0.000 0.423 19 S N 4.641 120.405 115.700 0.106 0.000 2.603 19 S HA 0.193 4.658 4.470 -0.007 0.000 0.268 19 S C 1.054 175.703 174.600 0.082 0.000 1.317 19 S CA -0.499 57.735 58.200 0.057 0.000 1.012 19 S CB 1.711 64.922 63.200 0.018 0.000 0.926 19 S HN 0.821 nan 8.310 nan 0.000 0.539 20 K N 0.996 121.425 120.400 0.049 0.000 2.074 20 K HA -0.221 4.095 4.320 -0.007 0.000 0.209 20 K C 2.005 178.662 176.600 0.096 0.000 1.048 20 K CA 1.988 58.305 56.287 0.050 0.000 0.926 20 K CB -0.357 32.158 32.500 0.025 0.000 0.713 20 K HN 0.822 nan 8.250 nan 0.000 0.444 21 E N -0.441 119.832 120.200 0.122 0.000 2.072 21 E HA -0.151 4.194 4.350 -0.007 0.000 0.191 21 E C 1.665 178.459 176.600 0.323 0.000 0.985 21 E CA 1.683 58.215 56.400 0.220 0.000 0.801 21 E CB -0.011 29.805 29.700 0.193 0.000 0.750 21 E HN 0.397 nan 8.360 nan 0.000 0.452 22 T N 1.525 116.225 114.554 0.243 0.000 2.759 22 T HA -0.139 4.206 4.350 -0.007 0.000 0.269 22 T C 1.834 176.771 174.700 0.395 0.000 1.042 22 T CA 0.949 63.234 62.100 0.308 0.000 1.140 22 T CB -0.111 68.919 68.868 0.271 0.000 0.864 22 T HN 0.166 nan 8.240 nan 0.000 0.455 23 L N 0.461 121.850 121.223 0.276 0.000 2.093 23 L HA -0.054 4.282 4.340 -0.007 0.000 0.208 23 L C 2.679 179.643 176.870 0.158 0.000 1.085 23 L CA 1.316 56.263 54.840 0.178 0.000 0.755 23 L CB -0.525 41.550 42.059 0.026 0.000 0.904 23 L HN 0.359 nan 8.230 nan 0.000 0.435 24 E N -0.186 120.098 120.200 0.140 0.000 2.051 24 E HA -0.195 4.151 4.350 -0.007 0.000 0.192 24 E C 2.109 178.680 176.600 -0.048 0.000 0.991 24 E CA 1.353 57.761 56.400 0.015 0.000 0.799 24 E CB -0.085 29.585 29.700 -0.051 0.000 0.748 24 E HN 0.376 nan 8.360 nan 0.000 0.449 25 F N -0.209 119.833 119.950 0.153 0.000 2.149 25 F HA -0.067 4.455 4.527 -0.009 0.000 0.294 25 F C 2.416 178.428 175.800 0.352 0.000 1.095 25 F CA 1.248 59.364 58.000 0.193 0.000 1.276 25 F CB -0.359 38.757 39.000 0.193 0.000 1.023 25 F HN 0.116 nan 8.300 nan 0.000 0.480 26 H N -1.530 117.804 119.070 0.441 0.000 2.293 26 H HA -0.211 4.339 4.556 -0.009 0.000 0.300 26 H C 2.483 178.114 175.328 0.505 0.000 1.082 26 H CA 1.771 58.070 56.048 0.418 0.000 1.308 26 H CB -0.102 30.013 29.762 0.588 0.000 1.375 26 H HN 0.249 nan 8.280 nan 0.000 0.495 27 H N -0.407 118.879 119.070 0.361 0.000 2.329 27 H HA -0.035 4.516 4.556 -0.008 0.000 0.306 27 H C 2.317 177.705 175.328 0.100 0.000 1.062 27 H CA 1.206 57.366 56.048 0.186 0.000 1.364 27 H CB -0.352 29.110 29.762 -0.499 0.000 1.409 27 H HN 0.469 nan 8.280 nan 0.000 0.519 28 G N 1.137 109.855 108.800 -0.136 0.000 2.442 28 G HA2 -0.194 3.761 3.960 -0.007 0.000 0.219 28 G HA3 -0.194 3.761 3.960 -0.007 0.000 0.219 28 G C 1.722 176.498 174.900 -0.207 0.000 1.141 28 G CA 0.572 45.533 45.100 -0.232 0.000 0.763 28 G HN 0.336 nan 8.290 nan 0.000 0.554 29 K N -0.827 119.505 120.400 -0.114 0.000 2.218 29 K HA 0.147 4.463 4.320 -0.007 0.000 0.214 29 K C 2.114 178.612 176.600 -0.170 0.000 1.033 29 K CA 0.175 56.369 56.287 -0.156 0.000 0.949 29 K CB -0.556 31.843 32.500 -0.167 0.000 0.993 29 K HN 0.265 nan 8.250 nan 0.000 0.464 30 H N 0.616 119.601 119.070 -0.141 0.000 2.290 30 H HA -0.155 4.396 4.556 -0.009 0.000 0.298 30 H C 2.263 177.401 175.328 -0.318 0.000 1.087 30 H CA 1.844 57.699 56.048 -0.322 0.000 1.291 30 H CB -0.255 29.277 29.762 -0.382 0.000 1.369 30 H HN 0.418 nan 8.280 nan 0.000 0.492 31 H N 0.542 119.569 119.070 -0.072 0.000 2.293 31 H HA -0.162 4.390 4.556 -0.007 0.000 0.300 31 H C 2.463 177.762 175.328 -0.047 0.000 1.082 31 H CA 1.162 57.199 56.048 -0.018 0.000 1.308 31 H CB 0.179 30.024 29.762 0.138 0.000 1.375 31 H HN 0.197 nan 8.280 nan 0.000 0.495 32 N N -0.456 118.195 118.700 -0.082 0.000 2.132 32 N HA -0.154 4.582 4.740 -0.007 0.000 0.191 32 N C 1.769 177.216 175.510 -0.106 0.000 1.015 32 N CA 2.150 55.109 53.050 -0.152 0.000 0.864 32 N CB -0.298 38.070 38.487 -0.198 0.000 1.006 32 N HN 0.241 nan 8.380 nan 0.000 0.430 33 T N -0.746 113.705 114.554 -0.172 0.000 2.821 33 T HA -0.081 4.265 4.350 -0.007 0.000 0.267 33 T C 1.145 175.765 174.700 -0.133 0.000 1.046 33 T CA 0.966 62.944 62.100 -0.204 0.000 1.139 33 T CB -0.376 68.283 68.868 -0.350 0.000 0.871 33 T HN 0.268 nan 8.240 nan 0.000 0.454 34 Y N 1.066 121.359 120.300 -0.012 0.000 2.224 34 Y HA -0.077 4.469 4.550 -0.006 0.000 0.289 34 Y C 2.496 178.407 175.900 0.019 0.000 1.146 34 Y CA -0.043 58.064 58.100 0.011 0.000 1.182 34 Y CB -0.994 37.491 38.460 0.042 0.000 0.983 34 Y HN 0.034 nan 8.280 nan 0.000 0.524 35 V N -0.305 119.709 119.914 0.166 0.000 2.307 35 V HA -0.251 3.864 4.120 -0.007 0.000 0.245 35 V C 2.488 178.641 176.094 0.098 0.000 1.045 35 V CA 1.653 64.020 62.300 0.112 0.000 1.024 35 V CB -1.185 30.671 31.823 0.054 0.000 0.651 35 V HN 0.405 nan 8.190 nan 0.000 0.449 36 V N -1.329 118.613 119.914 0.047 0.000 2.295 36 V HA -0.240 3.875 4.120 -0.007 0.000 0.246 36 V C 2.335 178.465 176.094 0.061 0.000 1.049 36 V CA 2.012 64.336 62.300 0.040 0.000 1.024 36 V CB -0.905 30.917 31.823 -0.001 0.000 0.648 36 V HN 0.421 nan 8.190 nan 0.000 0.447 37 K N -0.196 120.239 120.400 0.058 0.000 2.113 37 K HA -0.177 4.138 4.320 -0.007 0.000 0.208 37 K C 2.178 178.836 176.600 0.096 0.000 1.047 37 K CA 2.056 58.388 56.287 0.074 0.000 0.928 37 K CB -0.486 32.069 32.500 0.092 0.000 0.716 37 K HN 0.553 nan 8.250 nan 0.000 0.446 38 L N 1.723 123.014 121.223 0.112 0.000 2.072 38 L HA -0.118 4.217 4.340 -0.007 0.000 0.205 38 L C 1.635 178.605 176.870 0.167 0.000 1.079 38 L CA 1.628 56.535 54.840 0.113 0.000 0.752 38 L CB -0.500 41.600 42.059 0.069 0.000 0.906 38 L HN 0.093 nan 8.230 nan 0.000 0.436 39 N N 0.366 119.177 118.700 0.185 0.000 2.104 39 N HA -0.137 4.599 4.740 -0.007 0.000 0.190 39 N C 1.756 177.334 175.510 0.114 0.000 1.024 39 N CA 1.522 54.673 53.050 0.168 0.000 0.853 39 N CB -0.875 37.690 38.487 0.131 0.000 1.008 39 N HN 0.532 nan 8.380 nan 0.000 0.424 40 G N 0.240 109.096 108.800 0.092 0.000 2.559 40 G HA2 -0.074 3.881 3.960 -0.007 0.000 0.216 40 G HA3 -0.074 3.881 3.960 -0.007 0.000 0.216 40 G C 1.442 176.391 174.900 0.083 0.000 1.126 40 G CA 0.189 45.333 45.100 0.073 0.000 0.778 40 G HN 0.231 nan 8.290 nan 0.000 0.543 41 L N 0.094 121.379 121.223 0.103 0.000 2.470 41 L HA 0.249 4.585 4.340 -0.007 0.000 0.219 41 L C 2.553 179.512 176.870 0.148 0.000 1.071 41 L CA 0.348 55.255 54.840 0.113 0.000 0.850 41 L CB -0.043 42.078 42.059 0.104 0.000 1.040 41 L HN 0.362 nan 8.230 nan 0.000 0.475 42 I N -2.300 118.370 120.570 0.168 0.000 3.059 42 I HA 0.133 4.298 4.170 -0.007 0.000 0.270 42 I C -1.514 174.692 176.117 0.148 0.000 1.238 42 I CA -0.534 60.891 61.300 0.210 0.000 1.478 42 I CB -1.484 36.671 38.000 0.258 0.000 1.097 42 I HN 0.000 nan 8.210 nan 0.000 0.455 43 P HA 0.067 nan 4.420 nan 0.000 0.262 43 P C 0.737 178.076 177.300 0.064 0.000 1.182 43 P CA 1.310 64.451 63.100 0.069 0.000 0.761 43 P CB 0.262 31.994 31.700 0.053 0.000 0.795 44 G N 2.140 110.969 108.800 0.047 0.000 2.350 44 G HA2 -0.128 3.827 3.960 -0.007 0.000 0.298 44 G HA3 -0.128 3.827 3.960 -0.007 0.000 0.298 44 G C 0.033 174.955 174.900 0.036 0.000 1.037 44 G CA 0.340 45.460 45.100 0.034 0.000 1.074 44 G HN 0.800 nan 8.290 nan 0.000 0.511 45 T N -3.894 110.684 114.554 0.041 0.000 2.843 45 T HA 0.672 5.018 4.350 -0.007 0.000 0.302 45 T C 0.954 175.621 174.700 -0.055 0.000 1.232 45 T CA 0.000 62.108 62.100 0.014 0.000 1.009 45 T CB 1.712 70.649 68.868 0.115 0.000 1.254 45 T HN 0.386 nan 8.240 nan 0.000 0.504 46 K N 0.345 120.607 120.400 -0.229 0.000 2.059 46 K HA -0.107 4.209 4.320 -0.007 0.000 0.212 46 K C 1.190 177.647 176.600 -0.239 0.000 1.050 46 K CA 2.028 58.118 56.287 -0.329 0.000 0.927 46 K CB -0.965 31.183 32.500 -0.588 0.000 0.714 46 K HN 0.577 nan 8.250 nan 0.000 0.447 47 F N 1.789 121.780 119.950 0.068 0.000 2.664 47 F HA -0.013 4.509 4.527 -0.008 0.000 0.297 47 F C 1.991 177.850 175.800 0.099 0.000 1.164 47 F CA 0.488 58.546 58.000 0.097 0.000 1.472 47 F CB -0.685 38.386 39.000 0.118 0.000 1.108 47 F HN 0.162 nan 8.300 nan 0.000 0.596 48 E N 1.284 121.580 120.200 0.160 0.000 2.045 48 E HA -0.251 4.095 4.350 -0.007 0.000 0.212 48 E C 1.407 178.050 176.600 0.071 0.000 1.039 48 E CA 1.632 58.091 56.400 0.098 0.000 0.860 48 E CB -0.364 29.359 29.700 0.038 0.000 0.776 48 E HN 0.329 nan 8.360 nan 0.000 0.467 49 N N 0.627 119.362 118.700 0.058 0.000 2.214 49 N HA 0.029 4.764 4.740 -0.007 0.000 0.214 49 N C -0.324 175.228 175.510 0.069 0.000 1.132 49 N CA 0.044 53.113 53.050 0.032 0.000 0.856 49 N CB 0.712 39.209 38.487 0.016 0.000 1.020 49 N HN 0.139 nan 8.380 nan 0.000 0.509 50 K N 1.094 121.580 120.400 0.144 0.000 2.126 50 K HA 0.207 4.523 4.320 -0.007 0.000 0.257 50 K C 0.802 177.565 176.600 0.271 0.000 1.007 50 K CA -0.364 56.038 56.287 0.192 0.000 0.928 50 K CB 0.949 33.593 32.500 0.240 0.000 1.013 50 K HN -0.020 nan 8.250 nan 0.000 0.473 51 S N 1.186 117.033 115.700 0.245 0.000 2.603 51 S HA 0.067 4.533 4.470 -0.007 0.000 0.268 51 S C 1.339 176.132 174.600 0.322 0.000 1.317 51 S CA -0.778 57.605 58.200 0.306 0.000 1.012 51 S CB 0.574 63.897 63.200 0.204 0.000 0.926 51 S HN 0.667 nan 8.310 nan 0.000 0.539 52 L N 0.867 122.274 121.223 0.306 0.000 1.990 52 L HA -0.208 4.128 4.340 -0.007 0.000 0.213 52 L C 2.547 179.424 176.870 0.011 0.000 1.072 52 L CA 2.302 57.140 54.840 -0.002 0.000 0.755 52 L CB -0.805 41.228 42.059 -0.043 0.000 0.889 52 L HN 0.833 nan 8.230 nan 0.000 0.432 53 E N -0.259 119.980 120.200 0.065 0.000 2.110 53 E HA -0.246 4.100 4.350 -0.007 0.000 0.193 53 E C 1.947 178.530 176.600 -0.028 0.000 0.988 53 E CA 1.174 57.542 56.400 -0.053 0.000 0.804 53 E CB -0.126 29.552 29.700 -0.037 0.000 0.745 53 E HN 0.499 nan 8.360 nan 0.000 0.458 54 E N 0.336 120.570 120.200 0.056 0.000 2.058 54 E HA -0.176 4.169 4.350 -0.007 0.000 0.194 54 E C 1.954 178.615 176.600 0.101 0.000 0.997 54 E CA 1.088 57.538 56.400 0.084 0.000 0.801 54 E CB -0.108 29.671 29.700 0.131 0.000 0.746 54 E HN 0.258 nan 8.360 nan 0.000 0.450 55 I N 0.117 120.745 120.570 0.096 0.000 2.179 55 I HA -0.245 3.921 4.170 -0.007 0.000 0.242 55 I C 2.537 178.623 176.117 -0.052 0.000 1.088 55 I CA 0.765 62.079 61.300 0.023 0.000 1.357 55 I CB -0.330 37.617 38.000 -0.088 0.000 1.051 55 I HN 0.088 nan 8.210 nan 0.000 0.409 56 V N 0.055 119.919 119.914 -0.084 0.000 2.407 56 V HA -0.291 3.825 4.120 -0.007 0.000 0.248 56 V C 2.127 178.276 176.094 0.091 0.000 1.055 56 V CA 1.981 64.263 62.300 -0.031 0.000 1.049 56 V CB -0.332 31.356 31.823 -0.226 0.000 0.662 56 V HN 0.603 nan 8.190 nan 0.000 0.455 57 C N 1.641 120.935 119.300 -0.009 0.000 2.525 57 C HA 0.186 4.641 4.460 -0.007 0.000 0.279 57 C C 1.946 176.952 174.990 0.027 0.000 1.437 57 C CA 0.916 59.924 59.018 -0.016 0.000 1.704 57 C CB -1.913 25.794 27.740 -0.055 0.000 1.672 57 C HN 0.885 nan 8.230 nan 0.000 0.582 58 S N -1.235 114.517 115.700 0.087 0.000 3.093 58 S HA 0.258 4.724 4.470 -0.007 0.000 0.251 58 S C -0.126 174.603 174.600 0.215 0.000 0.905 58 S CA -0.173 58.117 58.200 0.151 0.000 1.124 58 S CB -0.233 63.108 63.200 0.234 0.000 1.124 58 S HN 0.450 nan 8.310 nan 0.000 0.574 59 S N 0.874 116.635 115.700 0.101 0.000 2.661 59 S HA 0.889 5.355 4.470 -0.007 0.000 0.285 59 S C -1.509 173.106 174.600 0.025 0.000 1.138 59 S CA -0.640 57.602 58.200 0.071 0.000 0.855 59 S CB 1.802 64.875 63.200 -0.211 0.000 1.136 59 S HN 0.421 nan 8.310 nan 0.000 0.484 60 D N -1.022 119.409 120.400 0.051 0.000 2.837 60 D HA 0.710 5.345 4.640 -0.007 0.000 0.294 60 D C 0.922 177.288 176.300 0.109 0.000 1.158 60 D CA -0.024 53.976 54.000 -0.000 0.000 1.073 60 D CB -0.143 40.635 40.800 -0.037 0.000 1.419 60 D HN 1.177 nan 8.370 nan 0.000 0.584 61 G N -0.892 107.969 108.800 0.100 0.000 2.582 61 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.300 61 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.300 61 G C 1.094 176.085 174.900 0.152 0.000 1.300 61 G CA 1.471 46.644 45.100 0.121 0.000 0.959 61 G HN 1.184 nan 8.290 nan 0.000 0.548 62 G N -1.219 107.651 108.800 0.118 0.000 2.469 62 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.219 62 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.219 62 G C 1.900 176.839 174.900 0.066 0.000 1.150 62 G CA 2.555 47.718 45.100 0.105 0.000 0.763 62 G HN 1.258 nan 8.290 nan 0.000 0.561 63 V N 0.298 120.230 119.914 0.030 0.000 2.295 63 V HA -0.147 3.968 4.120 -0.007 0.000 0.246 63 V C 2.314 178.343 176.094 -0.108 0.000 1.049 63 V CA 1.943 64.193 62.300 -0.084 0.000 1.024 63 V CB -0.652 31.013 31.823 -0.264 0.000 0.648 63 V HN 0.398 nan 8.190 nan 0.000 0.447 64 F N 1.443 121.299 119.950 -0.156 0.000 2.102 64 F HA -0.171 4.369 4.527 0.022 0.000 0.298 64 F C 2.204 177.956 175.800 -0.081 0.000 1.105 64 F CA 2.146 60.065 58.000 -0.136 0.000 1.239 64 F CB -0.635 38.308 39.000 -0.096 0.000 0.991 64 F HN 0.181 nan 8.300 nan 0.000 0.474 65 N N 0.168 118.854 118.700 -0.024 0.000 2.037 65 N HA -0.272 4.464 4.740 -0.007 0.000 0.196 65 N C 1.508 176.890 175.510 -0.213 0.000 1.034 65 N CA 1.499 54.511 53.050 -0.063 0.000 0.861 65 N CB -0.284 38.287 38.487 0.139 0.000 1.039 65 N HN 0.346 nan 8.380 nan 0.000 0.427 66 N N 0.788 119.424 118.700 -0.107 0.000 2.106 66 N HA -0.064 4.671 4.740 -0.007 0.000 0.188 66 N C 1.731 177.117 175.510 -0.207 0.000 1.029 66 N CA 0.990 53.993 53.050 -0.078 0.000 0.848 66 N CB -0.358 38.166 38.487 0.061 0.000 1.007 66 N HN 0.221 nan 8.380 nan 0.000 0.423 67 A N 1.244 123.903 122.820 -0.268 0.000 1.873 67 A HA 0.055 4.371 4.320 -0.007 0.000 0.215 67 A C 2.399 179.787 177.584 -0.326 0.000 1.186 67 A CA 1.866 53.719 52.037 -0.308 0.000 0.616 67 A CB -0.825 17.980 19.000 -0.324 0.000 0.823 67 A HN 0.310 nan 8.150 nan 0.000 0.442 68 A N -1.146 121.348 122.820 -0.543 0.000 1.877 68 A HA -0.201 4.114 4.320 -0.007 0.000 0.216 68 A C 2.122 179.496 177.584 -0.351 0.000 1.186 68 A CA 1.715 53.414 52.037 -0.563 0.000 0.620 68 A CB -0.519 17.797 19.000 -1.139 0.000 0.822 68 A HN 0.487 nan 8.150 nan 0.000 0.443 69 Q N -0.335 119.197 119.800 -0.446 0.000 2.124 69 Q HA -0.103 4.233 4.340 -0.007 0.000 0.202 69 Q C 2.124 178.038 176.000 -0.144 0.000 0.977 69 Q CA 1.281 56.805 55.803 -0.465 0.000 0.850 69 Q CB -0.419 27.525 28.738 -1.325 0.000 0.901 69 Q HN 0.797 nan 8.270 nan 0.000 0.429 70 I N -1.119 119.400 120.570 -0.084 0.000 2.226 70 I HA -0.255 3.910 4.170 -0.007 0.000 0.245 70 I C 2.176 178.391 176.117 0.162 0.000 1.100 70 I CA 1.144 62.547 61.300 0.173 0.000 1.374 70 I CB -0.336 37.726 38.000 0.104 0.000 1.057 70 I HN 0.272 nan 8.210 nan 0.000 0.413 71 W N 2.358 123.596 121.300 -0.104 0.000 2.379 71 W HA -0.175 4.482 4.660 -0.004 0.000 0.307 71 W C 2.412 178.883 176.519 -0.079 0.000 1.200 71 W CA 1.389 58.699 57.345 -0.059 0.000 1.297 71 W CB -0.190 29.200 29.460 -0.117 0.000 1.140 71 W HN 0.054 nan 8.180 nan 0.000 0.507 72 N N -0.340 118.401 118.700 0.069 0.000 2.094 72 N HA -0.236 4.499 4.740 -0.007 0.000 0.191 72 N C 1.280 176.424 175.510 -0.610 0.000 1.023 72 N CA 2.205 55.033 53.050 -0.369 0.000 0.857 72 N CB -1.061 36.774 38.487 -1.086 0.000 1.013 72 N HN 0.372 nan 8.380 nan 0.000 0.426 73 H N -0.251 118.577 119.070 -0.403 0.000 2.326 73 H HA 0.045 4.596 4.556 -0.009 0.000 0.301 73 H C 1.971 176.943 175.328 -0.593 0.000 1.081 73 H CA 1.821 57.520 56.048 -0.583 0.000 1.334 73 H CB -0.430 28.728 29.762 -1.007 0.000 1.385 73 H HN 0.144 nan 8.280 nan 0.000 0.504 74 T N 0.627 115.076 114.554 -0.176 0.000 2.759 74 T HA -0.208 4.138 4.350 -0.007 0.000 0.269 74 T C 1.710 176.275 174.700 -0.226 0.000 1.042 74 T CA 1.365 63.475 62.100 0.016 0.000 1.140 74 T CB -0.490 68.418 68.868 0.067 0.000 0.864 74 T HN 0.211 nan 8.240 nan 0.000 0.455 75 F N 0.673 120.324 119.950 -0.499 0.000 2.134 75 F HA -0.102 4.423 4.527 -0.003 0.000 0.299 75 F C 2.148 177.862 175.800 -0.145 0.000 1.097 75 F CA 0.928 58.690 58.000 -0.396 0.000 1.264 75 F CB -0.449 38.178 39.000 -0.622 0.000 1.001 75 F HN 0.161 nan 8.300 nan 0.000 0.479 76 Y N -0.507 119.623 120.300 -0.283 0.000 2.114 76 Y HA -0.263 4.285 4.550 -0.004 0.000 0.284 76 Y C 2.049 177.801 175.900 -0.246 0.000 1.143 76 Y CA 1.821 59.756 58.100 -0.275 0.000 1.135 76 Y CB -1.239 36.993 38.460 -0.379 0.000 0.980 76 Y HN 0.163 nan 8.280 nan 0.000 0.499 77 W N 0.744 121.958 121.300 -0.144 0.000 2.325 77 W HA -0.257 4.401 4.660 -0.003 0.000 0.299 77 W C 2.191 178.530 176.519 -0.299 0.000 1.215 77 W CA 0.706 57.910 57.345 -0.236 0.000 1.244 77 W CB -0.476 28.870 29.460 -0.189 0.000 1.140 77 W HN 0.079 nan 8.180 nan 0.000 0.523 78 N N 0.000 118.496 118.700 -0.340 0.000 2.244 78 N HA -0.106 4.630 4.740 -0.007 0.000 0.183 78 N C 1.494 176.617 175.510 -0.644 0.000 1.016 78 N CA 1.380 53.947 53.050 -0.805 0.000 0.866 78 N CB -0.650 36.705 38.487 -1.886 0.000 0.980 78 N HN -0.007 nan 8.380 nan 0.000 0.430 79 S N 0.427 115.919 115.700 -0.346 0.000 2.547 79 S HA 0.087 4.552 4.470 -0.007 0.000 0.235 79 S C 0.795 175.312 174.600 -0.137 0.000 0.980 79 S CA 0.394 58.574 58.200 -0.034 0.000 0.941 79 S CB 0.040 63.307 63.200 0.111 0.000 0.763 79 S HN 0.196 nan 8.310 nan 0.000 0.532 80 L N 0.279 121.410 121.223 -0.154 0.000 2.333 80 L HA 0.729 5.065 4.340 -0.007 0.000 0.269 80 L C -0.180 176.609 176.870 -0.135 0.000 1.010 80 L CA -0.556 54.166 54.840 -0.198 0.000 0.818 80 L CB 1.997 43.949 42.059 -0.179 0.000 1.306 80 L HN -0.056 nan 8.230 nan 0.000 0.430 81 S N 0.584 116.135 115.700 -0.248 0.000 2.542 81 S HA 0.480 4.946 4.470 -0.007 0.000 0.276 81 S C -2.484 171.973 174.600 -0.238 0.000 1.148 81 S CA -0.903 57.175 58.200 -0.204 0.000 0.886 81 S CB 2.075 65.227 63.200 -0.080 0.000 1.109 81 S HN 0.388 nan 8.310 nan 0.000 0.458 82 P HA 0.084 nan 4.420 nan 0.000 0.230 82 P C -0.002 177.258 177.300 -0.066 0.000 1.158 82 P CA 0.882 63.891 63.100 -0.151 0.000 0.769 82 P CB -0.456 31.167 31.700 -0.128 0.000 0.807 83 N N -1.019 117.650 118.700 -0.052 0.000 2.291 83 N HA 0.224 4.960 4.740 -0.007 0.000 0.244 83 N C 0.944 176.447 175.510 -0.012 0.000 1.216 83 N CA -0.256 52.785 53.050 -0.015 0.000 0.879 83 N CB 0.684 39.175 38.487 0.006 0.000 1.167 83 N HN 0.040 nan 8.380 nan 0.000 0.515 84 G N -0.289 108.474 108.800 -0.062 0.000 2.695 84 G HA2 0.697 4.652 3.960 -0.007 0.000 0.213 84 G HA3 0.697 4.652 3.960 -0.007 0.000 0.213 84 G C 0.345 175.208 174.900 -0.061 0.000 1.406 84 G CA -0.066 44.984 45.100 -0.084 0.000 1.049 84 G HN 0.318 nan 8.290 nan 0.000 0.573 85 G N -2.729 105.998 108.800 -0.122 0.000 2.757 85 G HA2 0.500 4.455 3.960 -0.007 0.000 0.638 85 G HA3 0.500 4.455 3.960 -0.007 0.000 0.638 85 G C 0.797 175.813 174.900 0.194 0.000 1.344 85 G CA 0.389 45.474 45.100 -0.024 0.000 0.855 85 G HN 2.743 nan 8.290 nan 0.000 0.537 86 G N -0.813 108.114 108.800 0.211 0.000 2.697 86 G HA2 0.376 4.331 3.960 -0.007 0.000 0.240 86 G HA3 0.376 4.331 3.960 -0.007 0.000 0.240 86 G C 0.947 175.959 174.900 0.185 0.000 1.346 86 G CA 1.353 46.569 45.100 0.192 0.000 0.887 86 G HN 2.701 nan 8.290 nan 0.000 0.569 87 A N 1.632 124.388 122.820 -0.107 0.000 2.531 87 A HA 0.556 4.871 4.320 -0.007 0.000 0.236 87 A C -0.737 176.334 177.584 -0.856 0.000 1.062 87 A CA 0.580 52.289 52.037 -0.546 0.000 0.760 87 A CB -0.285 18.495 19.000 -0.366 0.000 0.995 87 A HN 0.863 nan 8.150 nan 0.000 0.501 88 P HA 0.346 nan 4.420 nan 0.000 0.273 88 P C -0.014 176.678 177.300 -1.014 0.000 1.250 88 P CA 0.102 61.879 63.100 -2.206 0.000 0.793 88 P CB 0.779 31.219 31.700 -2.100 0.000 1.011 89 T N -4.540 109.593 114.554 -0.702 0.000 2.804 89 T HA 0.638 4.984 4.350 -0.007 0.000 0.290 89 T C 0.580 175.144 174.700 -0.226 0.000 1.099 89 T CA -0.052 61.843 62.100 -0.341 0.000 1.011 89 T CB 0.999 69.756 68.868 -0.185 0.000 1.291 89 T HN 0.716 nan 8.240 nan 0.000 0.523 90 G N 0.876 109.592 108.800 -0.141 0.000 2.602 90 G HA2 -0.034 3.921 3.960 -0.007 0.000 0.306 90 G HA3 -0.034 3.921 3.960 -0.007 0.000 0.306 90 G C 1.287 176.115 174.900 -0.119 0.000 1.301 90 G CA 1.268 46.314 45.100 -0.089 0.000 0.974 90 G HN 1.828 nan 8.290 nan 0.000 0.547 91 A N -1.571 121.202 122.820 -0.078 0.000 1.908 91 A HA 0.104 4.420 4.320 -0.007 0.000 0.218 91 A C 2.811 180.179 177.584 -0.360 0.000 1.181 91 A CA 3.537 55.503 52.037 -0.118 0.000 0.627 91 A CB -0.746 18.289 19.000 0.058 0.000 0.818 91 A HN 1.433 nan 8.150 nan 0.000 0.445 92 V N -0.094 119.586 119.914 -0.391 0.000 2.295 92 V HA -0.278 3.838 4.120 -0.007 0.000 0.246 92 V C 3.073 178.932 176.094 -0.391 0.000 1.049 92 V CA 1.979 63.987 62.300 -0.487 0.000 1.024 92 V CB -1.391 30.320 31.823 -0.188 0.000 0.648 92 V HN 0.641 nan 8.190 nan 0.000 0.447 93 A N -0.414 122.174 122.820 -0.387 0.000 1.917 93 A HA -0.327 3.989 4.320 -0.007 0.000 0.219 93 A C 2.119 179.564 177.584 -0.233 0.000 1.182 93 A CA 2.326 54.129 52.037 -0.390 0.000 0.633 93 A CB -0.681 18.083 19.000 -0.394 0.000 0.819 93 A HN 0.583 nan 8.150 nan 0.000 0.448 94 D N -0.469 119.809 120.400 -0.203 0.000 2.097 94 D HA -0.031 4.604 4.640 -0.007 0.000 0.197 94 D C 2.286 178.517 176.300 -0.115 0.000 0.984 94 D CA 1.460 55.382 54.000 -0.129 0.000 0.826 94 D CB -0.209 40.531 40.800 -0.101 0.000 0.973 94 D HN 0.414 nan 8.370 nan 0.000 0.460 95 A N 0.755 123.457 122.820 -0.196 0.000 2.015 95 A HA -0.099 4.217 4.320 -0.007 0.000 0.219 95 A C 2.292 179.838 177.584 -0.063 0.000 1.163 95 A CA 0.624 52.574 52.037 -0.146 0.000 0.646 95 A CB -0.524 18.301 19.000 -0.291 0.000 0.806 95 A HN 0.195 nan 8.150 nan 0.000 0.448 96 I N -0.021 120.509 120.570 -0.068 0.000 2.252 96 I HA -0.223 3.942 4.170 -0.007 0.000 0.245 96 I C 1.965 178.203 176.117 0.201 0.000 1.102 96 I CA 0.926 62.297 61.300 0.118 0.000 1.385 96 I CB -0.357 37.605 38.000 -0.062 0.000 1.064 96 I HN 0.297 nan 8.210 nan 0.000 0.414 97 N N 1.200 119.944 118.700 0.074 0.000 2.223 97 N HA -0.131 4.605 4.740 -0.007 0.000 0.185 97 N C 1.878 177.420 175.510 0.053 0.000 1.016 97 N CA 1.513 54.615 53.050 0.085 0.000 0.863 97 N CB -0.296 38.209 38.487 0.031 0.000 0.983 97 N HN 0.344 nan 8.380 nan 0.000 0.429 98 A N 0.966 123.789 122.820 0.005 0.000 1.933 98 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 98 A C 2.251 179.782 177.584 -0.088 0.000 1.175 98 A CA 1.662 53.681 52.037 -0.031 0.000 0.628 98 A CB -0.267 18.712 19.000 -0.034 0.000 0.814 98 A HN 0.196 nan 8.150 nan 0.000 0.444 99 K N -1.279 119.029 120.400 -0.153 0.000 2.044 99 K HA -0.041 4.275 4.320 -0.007 0.000 0.204 99 K C 1.454 177.766 176.600 -0.479 0.000 1.045 99 K CA 1.335 57.343 56.287 -0.464 0.000 0.951 99 K CB -0.305 31.611 32.500 -0.974 0.000 0.738 99 K HN 0.627 nan 8.250 nan 0.000 0.443 100 W N -0.078 121.258 121.300 0.060 0.000 3.220 100 W HA 0.308 4.962 4.660 -0.010 0.000 0.328 100 W C 0.887 177.440 176.519 0.057 0.000 1.205 100 W CA 0.534 57.930 57.345 0.084 0.000 1.773 100 W CB 0.318 29.872 29.460 0.157 0.000 1.086 100 W HN 0.520 nan 8.180 nan 0.000 0.622 101 G N 1.026 109.934 108.800 0.181 0.000 2.363 101 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.238 101 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.238 101 G C 0.294 175.273 174.900 0.131 0.000 1.062 101 G CA 0.741 45.913 45.100 0.119 0.000 0.629 101 G HN 0.375 nan 8.290 nan 0.000 0.514 102 S N -1.509 114.307 115.700 0.193 0.000 2.567 102 S HA 0.616 5.082 4.470 -0.007 0.000 0.270 102 S C 0.222 174.957 174.600 0.224 0.000 1.152 102 S CA 0.316 58.615 58.200 0.165 0.000 0.835 102 S CB 1.116 64.375 63.200 0.099 0.000 1.115 102 S HN 1.301 nan 8.310 nan 0.000 0.459 103 F N 1.736 121.716 119.950 0.050 0.000 2.186 103 F HA 0.056 4.578 4.527 -0.008 0.000 0.299 103 F C 1.547 177.347 175.800 0.000 0.000 1.090 103 F CA 1.877 59.910 58.000 0.056 0.000 1.307 103 F CB -0.533 38.450 39.000 -0.027 0.000 1.019 103 F HN 0.680 nan 8.300 nan 0.000 0.489 104 D N 0.516 120.768 120.400 -0.246 0.000 2.144 104 D HA -0.120 4.515 4.640 -0.007 0.000 0.199 104 D C 2.404 178.499 176.300 -0.343 0.000 0.984 104 D CA 1.499 55.250 54.000 -0.415 0.000 0.834 104 D CB -0.589 40.088 40.800 -0.205 0.000 0.955 104 D HN 0.377 nan 8.370 nan 0.000 0.465 105 A N 0.251 122.990 122.820 -0.135 0.000 1.930 105 A HA -0.148 4.167 4.320 -0.007 0.000 0.217 105 A C 2.043 179.540 177.584 -0.144 0.000 1.175 105 A CA 0.886 52.893 52.037 -0.051 0.000 0.627 105 A CB -0.846 18.226 19.000 0.120 0.000 0.815 105 A HN 0.275 nan 8.150 nan 0.000 0.443 106 F N 0.842 120.584 119.950 -0.347 0.000 2.102 106 F HA -0.102 4.419 4.527 -0.009 0.000 0.298 106 F C 2.010 177.437 175.800 -0.621 0.000 1.105 106 F CA 2.103 59.659 58.000 -0.741 0.000 1.239 106 F CB -0.505 38.193 39.000 -0.503 0.000 0.991 106 F HN 0.181 nan 8.300 nan 0.000 0.474 107 K N 0.353 120.134 120.400 -1.032 0.000 2.063 107 K HA -0.278 4.037 4.320 -0.007 0.000 0.208 107 K C 2.252 178.414 176.600 -0.730 0.000 1.048 107 K CA 1.940 57.465 56.287 -1.270 0.000 0.928 107 K CB -0.382 31.201 32.500 -1.529 0.000 0.713 107 K HN 0.573 nan 8.250 nan 0.000 0.442 108 E N -0.421 119.462 120.200 -0.527 0.000 2.107 108 E HA -0.135 4.211 4.350 -0.007 0.000 0.191 108 E C 1.726 178.182 176.600 -0.240 0.000 0.982 108 E CA 0.936 57.150 56.400 -0.310 0.000 0.809 108 E CB -0.122 29.446 29.700 -0.221 0.000 0.756 108 E HN 0.361 nan 8.360 nan 0.000 0.459 109 A N 1.354 124.001 122.820 -0.289 0.000 1.902 109 A HA -0.120 4.196 4.320 -0.007 0.000 0.217 109 A C 2.223 179.697 177.584 -0.183 0.000 1.181 109 A CA 1.199 53.129 52.037 -0.179 0.000 0.623 109 A CB -0.734 18.153 19.000 -0.187 0.000 0.818 109 A HN 0.428 nan 8.150 nan 0.000 0.443 110 L N -0.358 120.653 121.223 -0.353 0.000 2.056 110 L HA -0.193 4.142 4.340 -0.007 0.000 0.207 110 L C 2.207 179.016 176.870 -0.103 0.000 1.078 110 L CA 1.596 56.304 54.840 -0.220 0.000 0.749 110 L CB -0.379 41.499 42.059 -0.301 0.000 0.901 110 L HN 0.326 nan 8.230 nan 0.000 0.433 111 N N 0.129 118.783 118.700 -0.078 0.000 2.069 111 N HA -0.256 4.480 4.740 -0.007 0.000 0.191 111 N C 1.568 177.043 175.510 -0.058 0.000 1.031 111 N CA 1.656 54.682 53.050 -0.040 0.000 0.852 111 N CB -0.526 37.938 38.487 -0.038 0.000 1.018 111 N HN 0.398 nan 8.380 nan 0.000 0.423 112 D N 0.617 120.982 120.400 -0.059 0.000 2.104 112 D HA -0.152 4.483 4.640 -0.007 0.000 0.194 112 D C 1.514 177.808 176.300 -0.009 0.000 0.994 112 D CA 1.039 55.021 54.000 -0.030 0.000 0.830 112 D CB 0.256 41.044 40.800 -0.019 0.000 0.959 112 D HN 0.144 nan 8.370 nan 0.000 0.452 113 K N 0.625 121.024 120.400 -0.001 0.000 2.057 113 K HA -0.095 4.221 4.320 -0.007 0.000 0.207 113 K C 2.099 178.704 176.600 0.008 0.000 1.049 113 K CA 0.916 57.220 56.287 0.028 0.000 0.931 113 K CB -0.507 32.029 32.500 0.059 0.000 0.714 113 K HN 0.108 nan 8.250 nan 0.000 0.440 114 A N 1.551 124.347 122.820 -0.039 0.000 1.855 114 A HA -0.130 4.186 4.320 -0.007 0.000 0.215 114 A C 2.441 179.989 177.584 -0.060 0.000 1.191 114 A CA 2.066 54.057 52.037 -0.076 0.000 0.613 114 A CB -0.921 17.983 19.000 -0.159 0.000 0.829 114 A HN 0.171 nan 8.150 nan 0.000 0.442 115 V N -1.512 118.368 119.914 -0.056 0.000 2.490 115 V HA -0.171 3.945 4.120 -0.007 0.000 0.250 115 V C 1.359 177.453 176.094 -0.001 0.000 1.061 115 V CA 2.337 64.610 62.300 -0.045 0.000 1.064 115 V CB -0.911 30.886 31.823 -0.044 0.000 0.670 115 V HN 0.535 nan 8.190 nan 0.000 0.461 116 N N 0.956 119.666 118.700 0.018 0.000 2.336 116 N HA 0.047 4.783 4.740 -0.007 0.000 0.189 116 N C 0.402 175.966 175.510 0.090 0.000 1.113 116 N CA 0.122 53.206 53.050 0.058 0.000 0.858 116 N CB -0.335 38.179 38.487 0.045 0.000 0.970 116 N HN 0.475 nan 8.380 nan 0.000 0.471 117 N N 1.436 120.171 118.700 0.059 0.000 2.406 117 N HA -0.054 4.681 4.740 -0.007 0.000 0.274 117 N C -0.906 174.653 175.510 0.082 0.000 1.249 117 N CA -0.030 53.062 53.050 0.069 0.000 0.951 117 N CB -0.389 38.113 38.487 0.026 0.000 1.241 117 N HN -0.006 nan 8.380 nan 0.000 0.485 118 F N 3.440 123.373 119.950 -0.028 0.000 2.541 118 F HA 0.353 4.871 4.527 -0.015 0.000 0.378 118 F C 1.369 177.119 175.800 -0.083 0.000 1.068 118 F CA 1.116 59.088 58.000 -0.046 0.000 1.199 118 F CB -0.101 38.880 39.000 -0.033 0.000 1.091 118 F HN 0.698 nan 8.300 nan 0.000 0.555 119 G N 3.377 111.787 108.800 -0.650 0.000 2.741 119 G HA2 -0.165 3.790 3.960 -0.007 0.000 0.222 119 G HA3 -0.165 3.790 3.960 -0.007 0.000 0.222 119 G C -0.602 174.013 174.900 -0.475 0.000 1.364 119 G CA -0.624 44.131 45.100 -0.575 0.000 0.866 119 G HN 1.253 nan 8.290 nan 0.000 0.555 120 S N -0.066 115.240 115.700 -0.657 0.000 2.515 120 S HA 0.542 5.007 4.470 -0.007 0.000 0.285 120 S C 0.593 174.745 174.600 -0.747 0.000 1.265 120 S CA 0.846 58.392 58.200 -1.091 0.000 1.079 120 S CB 0.802 62.763 63.200 -2.065 0.000 0.877 120 S HN 2.332 nan 8.310 nan 0.000 0.493 121 S N 1.565 116.952 115.700 -0.523 0.000 2.661 121 S HA 0.776 5.241 4.470 -0.007 0.000 0.268 121 S C -2.053 172.397 174.600 -0.250 0.000 1.162 121 S CA -1.224 56.888 58.200 -0.147 0.000 0.817 121 S CB 0.411 63.569 63.200 -0.070 0.000 1.141 121 S HN 0.732 nan 8.310 nan 0.000 0.477 122 W N -0.102 121.233 121.300 0.058 0.000 3.032 122 W HA 0.685 5.335 4.660 -0.016 0.000 0.335 122 W C -0.825 175.610 176.519 -0.139 0.000 1.154 122 W CA -0.336 56.927 57.345 -0.138 0.000 1.204 122 W CB 2.408 31.764 29.460 -0.173 0.000 1.416 122 W HN 0.688 nan 8.180 nan 0.000 0.521 123 T N 1.954 116.434 114.554 -0.122 0.000 2.840 123 T HA 0.426 4.771 4.350 -0.007 0.000 0.287 123 T C -1.488 173.143 174.700 -0.116 0.000 0.991 123 T CA -0.454 61.639 62.100 -0.012 0.000 0.964 123 T CB 0.522 69.350 68.868 -0.067 0.000 0.954 123 T HN 0.219 nan 8.240 nan 0.000 0.438 124 W N 2.882 124.283 121.300 0.168 0.000 2.689 124 W HA 0.709 5.363 4.660 -0.011 0.000 0.340 124 W C -0.617 176.051 176.519 0.249 0.000 1.060 124 W CA -1.104 56.362 57.345 0.201 0.000 1.218 124 W CB 0.820 30.373 29.460 0.157 0.000 1.410 124 W HN 0.384 nan 8.180 nan 0.000 0.528 125 L N 4.821 126.366 121.223 0.537 0.000 2.275 125 L HA 0.778 5.113 4.340 -0.007 0.000 0.288 125 L C -0.333 176.823 176.870 0.476 0.000 1.046 125 L CA -0.745 54.409 54.840 0.525 0.000 0.805 125 L CB 0.543 42.932 42.059 0.551 0.000 1.193 125 L HN 0.355 nan 8.230 nan 0.000 0.426 126 V N 1.971 122.129 119.914 0.406 0.000 3.102 126 V HA 0.664 4.780 4.120 -0.007 0.000 0.312 126 V C -0.870 175.395 176.094 0.285 0.000 1.135 126 V CA -1.047 61.430 62.300 0.296 0.000 1.022 126 V CB 1.755 33.687 31.823 0.181 0.000 1.056 126 V HN 0.870 nan 8.190 nan 0.000 0.436 127 K N 1.956 122.486 120.400 0.216 0.000 2.274 127 K HA 0.640 4.956 4.320 -0.007 0.000 0.262 127 K C -1.454 175.196 176.600 0.083 0.000 0.961 127 K CA -0.709 55.695 56.287 0.194 0.000 0.833 127 K CB 1.639 34.208 32.500 0.114 0.000 1.102 127 K HN 0.658 nan 8.250 nan 0.000 0.436 128 L N 3.130 124.398 121.223 0.075 0.000 2.439 128 L HA 0.313 4.648 4.340 -0.007 0.000 0.259 128 L C 1.426 178.293 176.870 -0.006 0.000 1.129 128 L CA 0.517 55.374 54.840 0.028 0.000 0.803 128 L CB 0.992 43.071 42.059 0.033 0.000 1.161 128 L HN 0.941 nan 8.230 nan 0.000 0.462 129 A N 0.761 123.570 122.820 -0.018 0.000 1.978 129 A HA -0.213 4.102 4.320 -0.007 0.000 0.220 129 A C 1.437 179.005 177.584 -0.027 0.000 1.170 129 A CA 1.756 53.775 52.037 -0.030 0.000 0.636 129 A CB -0.950 18.032 19.000 -0.029 0.000 0.810 129 A HN 0.909 nan 8.150 nan 0.000 0.448 130 D N -2.280 118.111 120.400 -0.016 0.000 2.378 130 D HA 0.264 4.899 4.640 -0.007 0.000 0.227 130 D C 1.184 177.480 176.300 -0.007 0.000 1.012 130 D CA 1.083 55.076 54.000 -0.013 0.000 0.905 130 D CB -0.571 40.223 40.800 -0.011 0.000 0.895 130 D HN 0.820 nan 8.370 nan 0.000 0.532 131 G N -0.291 108.503 108.800 -0.010 0.000 2.175 131 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.244 131 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.244 131 G C 0.375 175.335 174.900 0.101 0.000 0.982 131 G CA 0.372 45.470 45.100 -0.003 0.000 0.641 131 G HN 0.905 nan 8.290 nan 0.000 0.527 132 S N 0.163 115.910 115.700 0.079 0.000 2.586 132 S HA 0.764 5.229 4.470 -0.007 0.000 0.274 132 S C 0.388 175.066 174.600 0.131 0.000 1.281 132 S CA -0.857 57.392 58.200 0.082 0.000 1.035 132 S CB 1.933 65.125 63.200 -0.014 0.000 0.962 132 S HN 0.583 nan 8.310 nan 0.000 0.512 133 L N 2.121 123.420 121.223 0.126 0.000 2.395 133 L HA 0.534 4.869 4.340 -0.007 0.000 0.269 133 L C 0.059 177.051 176.870 0.205 0.000 1.133 133 L CA -0.091 54.891 54.840 0.237 0.000 0.812 133 L CB 0.945 43.182 42.059 0.297 0.000 1.125 133 L HN 0.789 nan 8.230 nan 0.000 0.452 134 D N 1.656 122.306 120.400 0.417 0.000 2.596 134 D HA 0.535 5.171 4.640 -0.007 0.000 0.262 134 D C -1.231 175.424 176.300 0.592 0.000 1.210 134 D CA -0.356 53.934 54.000 0.484 0.000 0.873 134 D CB 2.047 42.996 40.800 0.249 0.000 1.408 134 D HN 0.183 nan 8.370 nan 0.000 0.441 135 I N 1.370 122.283 120.570 0.571 0.000 2.406 135 I HA 0.488 4.654 4.170 -0.007 0.000 0.290 135 I C -0.470 175.850 176.117 0.338 0.000 0.999 135 I CA -0.927 60.645 61.300 0.453 0.000 1.124 135 I CB 1.767 40.003 38.000 0.394 0.000 1.289 135 I HN 0.201 nan 8.210 nan 0.000 0.441 136 V N 1.981 122.093 119.914 0.331 0.000 2.925 136 V HA 0.597 4.713 4.120 -0.007 0.000 0.311 136 V C -0.893 175.412 176.094 0.352 0.000 1.104 136 V CA -0.708 61.756 62.300 0.273 0.000 0.954 136 V CB 1.874 33.810 31.823 0.189 0.000 1.022 136 V HN 0.733 nan 8.190 nan 0.000 0.427 137 N N 1.509 120.378 118.700 0.280 0.000 2.456 137 N HA 0.801 5.536 4.740 -0.007 0.000 0.296 137 N C -0.580 175.127 175.510 0.329 0.000 1.102 137 N CA -0.436 52.802 53.050 0.313 0.000 0.924 137 N CB 2.056 40.662 38.487 0.199 0.000 1.186 137 N HN 1.039 nan 8.380 nan 0.000 0.492 138 T N -1.929 112.896 114.554 0.451 0.000 2.907 138 T HA 0.518 4.863 4.350 -0.007 0.000 0.292 138 T C -0.515 174.421 174.700 0.393 0.000 1.043 138 T CA -0.790 61.555 62.100 0.409 0.000 1.003 138 T CB 1.587 70.767 68.868 0.520 0.000 1.084 138 T HN 0.172 nan 8.240 nan 0.000 0.483 139 S N 2.197 118.077 115.700 0.300 0.000 2.509 139 S HA 0.603 5.068 4.470 -0.007 0.000 0.297 139 S C 0.405 175.190 174.600 0.309 0.000 1.118 139 S CA -0.494 57.842 58.200 0.227 0.000 1.074 139 S CB 0.929 64.207 63.200 0.130 0.000 1.038 139 S HN 0.927 nan 8.310 nan 0.000 0.498 140 N N 2.055 120.903 118.700 0.246 0.000 1.911 140 N HA -0.311 4.424 4.740 -0.007 0.000 0.160 140 N C 0.868 176.876 175.510 0.831 0.000 0.585 140 N CA 2.173 55.480 53.050 0.428 0.000 1.293 140 N CB -1.411 37.243 38.487 0.278 0.000 1.355 140 N HN 0.737 nan 8.380 nan 0.000 0.425 141 A N 0.084 123.231 122.820 0.545 0.000 2.343 141 A HA 0.685 5.000 4.320 -0.007 0.000 0.223 141 A C 0.737 178.450 177.584 0.215 0.000 1.214 141 A CA 0.977 53.206 52.037 0.320 0.000 0.900 141 A CB -0.227 18.808 19.000 0.058 0.000 0.942 141 A HN 0.968 nan 8.150 nan 0.000 0.507 142 A N 0.372 123.419 122.820 0.378 0.000 2.584 142 A HA 0.418 4.733 4.320 -0.007 0.000 0.239 142 A C 0.495 178.156 177.584 0.128 0.000 1.043 142 A CA 1.362 53.589 52.037 0.316 0.000 0.756 142 A CB -0.337 18.801 19.000 0.230 0.000 0.963 142 A HN 0.585 nan 8.150 nan 0.000 0.511 143 T N 3.164 117.676 114.554 -0.071 0.000 2.893 143 T HA 0.618 4.964 4.350 -0.007 0.000 0.293 143 T C -1.988 172.294 174.700 -0.696 0.000 1.027 143 T CA -1.489 60.311 62.100 -0.500 0.000 0.988 143 T CB 1.768 70.340 68.868 -0.494 0.000 1.043 143 T HN 0.389 nan 8.240 nan 0.000 0.461 144 P HA -0.033 nan 4.420 nan 0.000 0.228 144 P C 1.632 178.573 177.300 -0.599 0.000 1.151 144 P CA 0.315 62.977 63.100 -0.730 0.000 0.770 144 P CB 0.016 31.252 31.700 -0.774 0.000 0.786 145 L N 1.297 122.049 121.223 -0.784 0.000 2.270 145 L HA -0.123 4.213 4.340 -0.007 0.000 0.217 145 L C 1.706 178.282 176.870 -0.489 0.000 1.107 145 L CA 2.454 56.836 54.840 -0.763 0.000 0.772 145 L CB -1.497 39.752 42.059 -1.349 0.000 0.902 145 L HN 0.067 nan 8.230 nan 0.000 0.439 146 T N -4.601 109.724 114.554 -0.381 0.000 3.145 146 T HA 0.192 4.538 4.350 -0.007 0.000 0.255 146 T C 0.177 174.759 174.700 -0.197 0.000 1.039 146 T CA -0.480 61.475 62.100 -0.242 0.000 0.928 146 T CB -0.435 68.329 68.868 -0.172 0.000 1.029 146 T HN 0.140 nan 8.240 nan 0.000 0.554 147 D N 2.364 122.635 120.400 -0.216 0.000 2.233 147 D HA 0.357 4.992 4.640 -0.007 0.000 0.240 147 D C -0.676 175.543 176.300 -0.136 0.000 1.074 147 D CA -0.443 53.461 54.000 -0.161 0.000 0.838 147 D CB 1.415 42.116 40.800 -0.164 0.000 1.124 147 D HN 0.157 nan 8.370 nan 0.000 0.475 148 D N 0.343 120.682 120.400 -0.102 0.000 2.487 148 D HA 0.305 4.941 4.640 -0.007 0.000 0.243 148 D C 1.468 177.725 176.300 -0.072 0.000 1.154 148 D CA 0.960 54.911 54.000 -0.081 0.000 0.876 148 D CB 0.563 41.325 40.800 -0.064 0.000 1.161 148 D HN 0.625 nan 8.370 nan 0.000 0.478 149 G N 1.758 110.517 108.800 -0.068 0.000 2.155 149 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.257 149 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.257 149 G C 0.099 174.965 174.900 -0.057 0.000 0.983 149 G CA 0.286 45.352 45.100 -0.057 0.000 0.676 149 G HN 0.500 nan 8.290 nan 0.000 0.528 150 V N 0.885 120.752 119.914 -0.078 0.000 2.409 150 V HA 0.637 4.753 4.120 -0.007 0.000 0.291 150 V C 0.241 176.282 176.094 -0.088 0.000 1.020 150 V CA -0.240 62.015 62.300 -0.076 0.000 0.848 150 V CB 1.889 33.648 31.823 -0.108 0.000 0.990 150 V HN 0.234 nan 8.190 nan 0.000 0.430 151 T N 7.530 122.061 114.554 -0.039 0.000 2.801 151 T HA 0.357 4.702 4.350 -0.007 0.000 0.306 151 T C -2.601 172.123 174.700 0.040 0.000 1.020 151 T CA -1.250 60.842 62.100 -0.014 0.000 0.948 151 T CB 1.415 70.283 68.868 -0.001 0.000 0.962 151 T HN 0.377 nan 8.240 nan 0.000 0.465 152 P HA 0.111 nan 4.420 nan 0.000 0.264 152 P C 0.244 177.721 177.300 0.295 0.000 1.183 152 P CA -0.065 63.031 63.100 -0.006 0.000 0.763 152 P CB 0.527 31.990 31.700 -0.395 0.000 0.807 153 I N 2.264 123.117 120.570 0.471 0.000 3.812 153 I HA 0.252 4.418 4.170 -0.007 0.000 0.292 153 I C 0.355 176.832 176.117 0.600 0.000 1.206 153 I CA 0.730 62.326 61.300 0.494 0.000 1.370 153 I CB -0.360 37.888 38.000 0.414 0.000 1.328 153 I HN 0.233 nan 8.210 nan 0.000 0.453 154 L N -1.045 120.637 121.223 0.764 0.000 2.582 154 L HA 0.552 4.888 4.340 -0.007 0.000 0.257 154 L C -0.559 176.724 176.870 0.688 0.000 0.974 154 L CA -0.059 55.195 54.840 0.690 0.000 0.851 154 L CB 1.936 44.248 42.059 0.422 0.000 1.424 154 L HN -0.102 nan 8.230 nan 0.000 0.412 155 T N 1.043 115.892 114.554 0.492 0.000 2.900 155 T HA 0.815 5.160 4.350 -0.007 0.000 0.303 155 T C -1.808 172.897 174.700 0.009 0.000 1.142 155 T CA -0.329 61.807 62.100 0.060 0.000 1.007 155 T CB 1.517 70.176 68.868 -0.348 0.000 1.156 155 T HN 0.282 nan 8.240 nan 0.000 0.490 156 V N 3.827 123.579 119.914 -0.270 0.000 2.444 156 V HA 0.410 4.526 4.120 -0.007 0.000 0.294 156 V C -0.417 175.439 176.094 -0.396 0.000 1.022 156 V CA -0.934 61.154 62.300 -0.353 0.000 0.850 156 V CB 1.692 33.037 31.823 -0.796 0.000 0.992 156 V HN 0.891 nan 8.190 nan 0.000 0.426 157 D N 3.773 123.772 120.400 -0.667 0.000 2.348 157 D HA 0.305 4.941 4.640 -0.007 0.000 0.253 157 D C 0.394 176.373 176.300 -0.535 0.000 1.161 157 D CA 0.173 53.441 54.000 -1.220 0.000 0.876 157 D CB 1.500 41.348 40.800 -1.585 0.000 1.160 157 D HN 0.460 nan 8.370 nan 0.000 0.459 158 L N 2.753 123.660 121.223 -0.527 0.000 2.906 158 L HA 0.288 4.623 4.340 -0.007 0.000 0.255 158 L C 0.118 176.867 176.870 -0.201 0.000 1.166 158 L CA -0.686 54.047 54.840 -0.179 0.000 0.977 158 L CB 0.180 42.155 42.059 -0.141 0.000 1.313 158 L HN 0.332 nan 8.230 nan 0.000 0.549 159 W N 1.563 122.445 121.300 -0.697 0.000 2.193 159 W HA 0.010 4.662 4.660 -0.013 0.000 0.338 159 W C 1.596 177.565 176.519 -0.917 0.000 1.310 159 W CA 0.108 57.007 57.345 -0.744 0.000 1.243 159 W CB 0.371 29.243 29.460 -0.979 0.000 1.165 159 W HN 0.060 nan 8.180 nan 0.000 0.566 160 E N 0.710 120.543 120.200 -0.612 0.000 2.160 160 E HA -0.294 4.051 4.350 -0.007 0.000 0.195 160 E C 1.998 178.054 176.600 -0.907 0.000 0.991 160 E CA 1.635 57.472 56.400 -0.938 0.000 0.810 160 E CB -0.269 29.038 29.700 -0.655 0.000 0.742 160 E HN 0.628 nan 8.360 nan 0.000 0.466 161 H N -0.562 118.215 119.070 -0.489 0.000 2.489 161 H HA 0.064 4.614 4.556 -0.009 0.000 0.293 161 H C 1.862 176.826 175.328 -0.607 0.000 1.066 161 H CA 0.893 56.638 56.048 -0.505 0.000 1.305 161 H CB -0.096 29.273 29.762 -0.655 0.000 1.386 161 H HN 0.139 nan 8.280 nan 0.000 0.551 162 A N 1.229 123.605 122.820 -0.740 0.000 2.014 162 A HA -0.117 4.198 4.320 -0.007 0.000 0.218 162 A C 1.622 179.078 177.584 -0.214 0.000 1.163 162 A CA 1.238 53.019 52.037 -0.426 0.000 0.652 162 A CB -0.611 18.174 19.000 -0.359 0.000 0.808 162 A HN 0.746 nan 8.150 nan 0.000 0.449 163 Y N -7.180 112.894 120.300 -0.377 0.000 2.590 163 Y HA 0.398 4.943 4.550 -0.009 0.000 0.263 163 Y C 1.474 177.347 175.900 -0.045 0.000 1.069 163 Y CA -0.722 57.231 58.100 -0.246 0.000 1.242 163 Y CB -0.311 37.754 38.460 -0.659 0.000 1.357 163 Y HN 0.021 nan 8.280 nan 0.000 0.556 164 Y N 1.617 121.694 120.300 -0.370 0.000 2.224 164 Y HA -0.162 4.384 4.550 -0.006 0.000 0.289 164 Y C 2.057 177.900 175.900 -0.095 0.000 1.146 164 Y CA 2.054 60.040 58.100 -0.190 0.000 1.182 164 Y CB -0.214 38.071 38.460 -0.292 0.000 0.983 164 Y HN 0.213 nan 8.280 nan 0.000 0.524 165 I N -0.338 120.219 120.570 -0.022 0.000 2.286 165 I HA -0.311 3.855 4.170 -0.007 0.000 0.248 165 I C 1.523 177.554 176.117 -0.144 0.000 1.115 165 I CA 1.682 62.937 61.300 -0.076 0.000 1.392 165 I CB -0.225 37.738 38.000 -0.062 0.000 1.065 165 I HN 0.186 nan 8.210 nan 0.000 0.418 166 D N -0.985 119.302 120.400 -0.189 0.000 2.355 166 D HA -0.016 4.620 4.640 -0.007 0.000 0.206 166 D C 0.823 176.719 176.300 -0.674 0.000 1.010 166 D CA 1.055 54.776 54.000 -0.465 0.000 0.875 166 D CB 0.417 40.815 40.800 -0.670 0.000 0.966 166 D HN 0.380 nan 8.370 nan 0.000 0.512 167 Y N -0.167 120.131 120.300 -0.004 0.000 2.728 167 Y HA 0.223 4.768 4.550 -0.008 0.000 0.256 167 Y C 1.053 176.875 175.900 -0.130 0.000 1.112 167 Y CA -0.639 57.452 58.100 -0.016 0.000 1.240 167 Y CB 0.566 39.065 38.460 0.065 0.000 1.337 167 Y HN -0.326 nan 8.280 nan 0.000 0.559 168 R N 1.187 121.520 120.500 -0.279 0.000 3.707 168 R HA -0.318 4.017 4.340 -0.007 0.000 0.504 168 R C 1.174 177.191 176.300 -0.473 0.000 0.241 168 R CA 1.882 57.450 56.100 -0.887 0.000 1.576 168 R CB -1.631 28.350 30.300 -0.532 0.000 0.924 168 R HN 0.570 nan 8.270 nan 0.000 0.597 169 N N 1.865 120.466 118.700 -0.164 0.000 2.461 169 N HA -0.031 4.704 4.740 -0.007 0.000 0.188 169 N C 0.714 176.281 175.510 0.095 0.000 1.134 169 N CA 0.811 53.950 53.050 0.148 0.000 0.878 169 N CB 0.122 38.693 38.487 0.140 0.000 0.972 169 N HN 0.276 nan 8.380 nan 0.000 0.456 170 V N 1.502 121.436 119.914 0.033 0.000 2.270 170 V HA 0.264 4.379 4.120 -0.007 0.000 0.263 170 V C 1.233 177.232 176.094 -0.159 0.000 1.066 170 V CA -0.709 61.572 62.300 -0.032 0.000 0.857 170 V CB 0.213 32.034 31.823 -0.003 0.000 1.099 170 V HN 0.038 nan 8.190 nan 0.000 0.476 171 R N 4.330 124.673 120.500 -0.262 0.000 2.103 171 R HA -0.084 4.252 4.340 -0.007 0.000 0.242 171 R C -0.636 175.516 176.300 -0.247 0.000 1.142 171 R CA 2.159 58.018 56.100 -0.403 0.000 0.960 171 R CB -1.315 28.798 30.300 -0.312 0.000 0.858 171 R HN 0.627 nan 8.270 nan 0.000 0.439 172 P HA -0.138 nan 4.420 nan 0.000 0.216 172 P C 0.449 177.645 177.300 -0.172 0.000 1.150 172 P CA 1.346 64.367 63.100 -0.131 0.000 0.843 172 P CB -0.009 31.642 31.700 -0.081 0.000 0.787 173 D N -2.080 118.188 120.400 -0.220 0.000 2.117 173 D HA -0.169 4.467 4.640 -0.007 0.000 0.198 173 D C 1.840 177.682 176.300 -0.763 0.000 0.982 173 D CA 1.005 54.806 54.000 -0.331 0.000 0.828 173 D CB -1.047 39.650 40.800 -0.172 0.000 0.967 173 D HN 0.172 nan 8.370 nan 0.000 0.464 174 Y N 1.526 121.199 120.300 -1.044 0.000 2.165 174 Y HA -0.150 4.395 4.550 -0.009 0.000 0.286 174 Y C 2.015 177.656 175.900 -0.432 0.000 1.155 174 Y CA 1.269 58.770 58.100 -0.998 0.000 1.164 174 Y CB -0.611 37.497 38.460 -0.586 0.000 0.978 174 Y HN -0.078 nan 8.280 nan 0.000 0.513 175 L N 0.079 121.025 121.223 -0.461 0.000 2.131 175 L HA -0.217 4.119 4.340 -0.007 0.000 0.210 175 L C 2.465 179.256 176.870 -0.131 0.000 1.092 175 L CA 1.522 56.122 54.840 -0.399 0.000 0.759 175 L CB -0.465 41.468 42.059 -0.210 0.000 0.903 175 L HN 0.146 nan 8.230 nan 0.000 0.435 176 K N -0.176 120.170 120.400 -0.090 0.000 2.097 176 K HA -0.114 4.202 4.320 -0.007 0.000 0.206 176 K C 2.145 178.727 176.600 -0.030 0.000 1.049 176 K CA 1.248 57.554 56.287 0.031 0.000 0.933 176 K CB -0.416 32.075 32.500 -0.014 0.000 0.717 176 K HN 0.392 nan 8.250 nan 0.000 0.442 177 G N 0.794 109.526 108.800 -0.113 0.000 2.402 177 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.216 177 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.216 177 G C 1.334 176.132 174.900 -0.169 0.000 1.162 177 G CA 0.467 45.550 45.100 -0.027 0.000 0.777 177 G HN 0.270 nan 8.290 nan 0.000 0.539 178 F N 0.573 120.255 119.950 -0.446 0.000 2.095 178 F HA -0.103 4.422 4.527 -0.005 0.000 0.298 178 F C 2.337 177.832 175.800 -0.508 0.000 1.104 178 F CA 1.554 59.217 58.000 -0.562 0.000 1.232 178 F CB -0.397 38.085 39.000 -0.863 0.000 0.987 178 F HN 0.237 nan 8.300 nan 0.000 0.475 179 W N 0.082 121.226 121.300 -0.261 0.000 2.421 179 W HA -0.127 4.529 4.660 -0.007 0.000 0.270 179 W C 2.559 178.895 176.519 -0.304 0.000 1.233 179 W CA 0.951 58.139 57.345 -0.260 0.000 1.226 179 W CB -0.600 28.840 29.460 -0.034 0.000 1.121 179 W HN -0.077 nan 8.180 nan 0.000 0.579 180 S N -0.032 115.515 115.700 -0.254 0.000 2.496 180 S HA 0.065 4.531 4.470 -0.007 0.000 0.224 180 S C 1.586 175.944 174.600 -0.404 0.000 0.996 180 S CA 0.573 58.524 58.200 -0.414 0.000 0.927 180 S CB 0.008 62.548 63.200 -1.100 0.000 0.774 180 S HN 0.209 nan 8.310 nan 0.000 0.524 181 L N 1.218 122.160 121.223 -0.467 0.000 2.537 181 L HA 0.210 4.545 4.340 -0.007 0.000 0.224 181 L C 0.087 176.622 176.870 -0.558 0.000 1.065 181 L CA -0.095 54.496 54.840 -0.415 0.000 0.860 181 L CB -0.171 41.692 42.059 -0.326 0.000 1.086 181 L HN 0.067 nan 8.230 nan 0.000 0.482 182 V N 1.375 120.740 119.914 -0.916 0.000 2.886 182 V HA -0.213 3.903 4.120 -0.007 0.000 0.294 182 V C 0.459 176.076 176.094 -0.794 0.000 1.219 182 V CA 0.226 61.860 62.300 -1.110 0.000 1.334 182 V CB -0.758 30.219 31.823 -1.409 0.000 0.828 182 V HN 0.380 nan 8.190 nan 0.000 0.480 183 N N 4.533 122.923 118.700 -0.517 0.000 2.555 183 N HA 0.203 4.938 4.740 -0.007 0.000 0.244 183 N C 0.442 175.882 175.510 -0.116 0.000 1.114 183 N CA -0.382 52.533 53.050 -0.226 0.000 0.963 183 N CB 0.051 38.502 38.487 -0.060 0.000 1.276 183 N HN 0.807 nan 8.380 nan 0.000 0.510 184 W N 1.468 122.791 121.300 0.038 0.000 2.425 184 W HA -0.017 4.639 4.660 -0.007 0.000 0.277 184 W C 1.856 178.409 176.519 0.058 0.000 1.231 184 W CA -0.031 57.338 57.345 0.041 0.000 1.248 184 W CB 0.342 29.797 29.460 -0.008 0.000 1.117 184 W HN 0.520 nan 8.180 nan 0.000 0.568 185 E N -0.116 120.245 120.200 0.268 0.000 2.051 185 E HA -0.235 4.110 4.350 -0.007 0.000 0.192 185 E C 1.936 178.674 176.600 0.230 0.000 0.991 185 E CA 1.350 57.874 56.400 0.207 0.000 0.799 185 E CB -0.578 29.218 29.700 0.159 0.000 0.748 185 E HN 0.243 nan 8.360 nan 0.000 0.449 186 F N 1.610 121.592 119.950 0.053 0.000 2.216 186 F HA -0.135 4.386 4.527 -0.009 0.000 0.300 186 F C 2.101 177.954 175.800 0.088 0.000 1.085 186 F CA 1.164 59.176 58.000 0.021 0.000 1.326 186 F CB -0.479 38.473 39.000 -0.079 0.000 1.027 186 F HN -0.080 nan 8.300 nan 0.000 0.497 187 A N 0.517 123.398 122.820 0.101 0.000 1.877 187 A HA -0.214 4.102 4.320 -0.007 0.000 0.216 187 A C 2.204 179.880 177.584 0.153 0.000 1.186 187 A CA 1.857 53.956 52.037 0.104 0.000 0.620 187 A CB -0.947 18.249 19.000 0.327 0.000 0.822 187 A HN 0.470 nan 8.150 nan 0.000 0.443 188 N N 0.220 119.030 118.700 0.183 0.000 2.188 188 N HA -0.079 4.656 4.740 -0.007 0.000 0.184 188 N C 1.913 177.530 175.510 0.179 0.000 1.018 188 N CA 1.420 54.582 53.050 0.188 0.000 0.858 188 N CB -0.481 38.092 38.487 0.143 0.000 0.989 188 N HN 0.461 nan 8.380 nan 0.000 0.426 189 A N 1.503 124.394 122.820 0.118 0.000 1.902 189 A HA -0.116 4.199 4.320 -0.007 0.000 0.217 189 A C 2.008 179.629 177.584 0.063 0.000 1.181 189 A CA 1.293 53.389 52.037 0.097 0.000 0.623 189 A CB -0.363 18.708 19.000 0.119 0.000 0.818 189 A HN 0.237 nan 8.150 nan 0.000 0.443 190 N N -1.250 117.439 118.700 -0.018 0.000 2.270 190 N HA -0.072 4.664 4.740 -0.007 0.000 0.181 190 N C 1.388 176.959 175.510 0.102 0.000 1.016 190 N CA 1.163 54.215 53.050 0.003 0.000 0.870 190 N CB -0.535 37.907 38.487 -0.074 0.000 0.979 190 N HN 0.569 nan 8.380 nan 0.000 0.431 191 F N 1.196 121.164 119.950 0.030 0.000 2.186 191 F HA 0.096 4.618 4.527 -0.008 0.000 0.299 191 F C 1.198 177.024 175.800 0.044 0.000 1.090 191 F CA 0.435 58.467 58.000 0.054 0.000 1.307 191 F CB 0.032 39.072 39.000 0.066 0.000 1.019 191 F HN -0.078 nan 8.300 nan 0.000 0.489 192 A N 0.000 122.879 122.820 0.099 0.000 2.254 192 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 192 A CA 0.000 52.058 52.037 0.034 0.000 0.836 192 A CB 0.000 19.083 19.000 0.139 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486